# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_GNU-1
_database_code_depnum_ccdc_archive 'CCDC 2233603'
loop_
_audit_author_name
_audit_author_address
'shiming li lsm'
;GUANGXISHIFANDAXUE
China
;
_audit_update_record             
;
2023-04-23 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;
_audit_creation_date             2023-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H19 Cu3 N O15, 4[CH3CN], 2[H2O]'
_chemical_formula_sum            'C26 H19 Cu3 N O15'
_chemical_formula_weight         776.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cu'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x, -y, -z'
'-x, y+1/2, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y, z-1/2'

_cell_length_a                   13.7215(3)
_cell_length_b                   35.1471(8)
_cell_length_c                   19.2775(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9297.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8715
_cell_measurement_temperature    295.9(3)
_cell_measurement_theta_max      76.1180
_cell_measurement_theta_min      2.5070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.022
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3112
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14985
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        63.995
_diffrn_reflns_theta_max         63.995
_diffrn_reflns_theta_min         2.514
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.9(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00 -42.00   0.50   14.26    --  -47.95 -23.00 -74.00  160
  2  ω   -120.00 -82.00   0.50   57.03    --  -86.25-116.00  83.00   76
  3  ω   -152.00-126.00   0.50   57.03    --  -86.25-116.00  83.00   52
  4  ω    106.00 162.00   0.50   57.03    --  107.75 105.00 -89.00  112
  5  ω    -20.00  20.00   0.50   14.26    --  -47.95  19.00 120.00   80
  6  ω    -23.00   9.00   0.50   14.26    --   47.95 -19.00-180.00   64
  7  ω    -42.00 -16.00   0.50   57.03    --  -86.25  37.00  90.00   52
  8  ω    -40.00 -15.00   0.50   57.03    --  -86.25  37.00 120.00   50
  9  ω     35.00  60.00   0.50   57.03    --  107.75 -57.00-120.00   50
 10  ω     35.00  61.00   0.50   57.03    --  107.75 -57.00-180.00   52
 11  ω     53.00  90.00   0.50   57.03    --  107.75 -99.00-180.00   74
 12  ω     43.00 106.00   0.50   57.03    --  107.75 -77.00  60.00  126
 13  ω    101.00 176.00   0.50   57.03    --  107.75  23.00  90.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0321255000
_diffrn_orient_matrix_UB_12      0.0317791000
_diffrn_orient_matrix_UB_13      0.0500924000
_diffrn_orient_matrix_UB_21      0.0051321000
_diffrn_orient_matrix_UB_22      0.0281789000
_diffrn_orient_matrix_UB_23      -0.0611320000
_diffrn_orient_matrix_UB_31      -0.1074004000
_diffrn_orient_matrix_UB_32      0.0108348000
_diffrn_orient_matrix_UB_33      0.0120004000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3255
_reflns_number_total             4018
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4018
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0789
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2300P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2797
_refine_ls_wR_factor_ref         0.2931
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O25-H25A = O25-H25B
 0.85 with sigma of 0.02
 O26-H26A = O26-H26B
 0.85 with sigma of 0.02
 O27-H27A = O27-H27B
 0.85 with sigma of 0.02
 H27A-H27B
 1.34 with sigma of 0.04
 H25A-H25B
 1.34 with sigma of 0.04
 H26A-H26B
 1.34 with sigma of 0.04
 Cu2-H27A \\sim Cu2-H27B
 with sigma of 0.02
 Cu3-H25A \\sim Cu3-H25B
 with sigma of 0.02
 Cu1-H26A \\sim Cu1-H26B
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C18(H18), C7(H7), C9(H9), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.000000 0.71104(3) 0.46189(5) 0.0569(4) Uani 1 2 d DS T P . .
Cu2 Cu 1.000000 0.65164(3) 0.37849(5) 0.0632(4) Uani 1 2 d DS T P . .
Cu3 Cu 0.500000 0.51380(3) 0.43582(6) 0.0656(4) Uani 1 2 d DS T P . .
O17 O 0.9005(3) 0.67987(12) 0.3275(2) 0.0803(10) Uani 1 1 d . . . . .
O21 O 0.8999(3) 0.68329(11) 0.5113(2) 0.0833(11) Uani 1 1 d . . . . .
O16 O 0.9026(3) 0.73056(12) 0.3983(2) 0.0852(11) Uani 1 1 d . . . . .
O20 O 0.8988(3) 0.63248(12) 0.4410(2) 0.0816(11) Uani 1 1 d . . . . .
C19 C 0.8708(4) 0.65066(15) 0.4947(3) 0.0719(13) Uani 1 1 d . . . . .
C15 C 0.8747(4) 0.71292(16) 0.3440(3) 0.0689(13) Uani 1 1 d . . . . .
O24 O 0.6004(3) 0.54810(12) 0.4725(2) 0.0848(11) Uani 1 1 d . . . . .
C5 C 0.7735(6) 0.64676(19) 0.6052(3) 0.0926(19) Uani 1 1 d . . . . .
H5 H 0.804638 0.668745 0.620384 0.111 Uiso 1 1 calc R U . . .
C8 C 0.6793(5) 0.58196(17) 0.5592(3) 0.0846(17) Uani 1 1 d . . . . .
C18 C 0.750000 0.7142(3) 0.250000 0.077(2) Uani 1 2 d S T P . .
H18 H 0.750000 0.687758 0.250002 0.093 Uiso 1 2 calc R U P . .
O23 O 0.5966(3) 0.52497(12) 0.5808(2) 0.0911(12) Uani 1 1 d . . . . .
C7 C 0.7468(4) 0.59977(14) 0.5163(3) 0.0743(14) Uani 1 1 d . . . . .
H7 H 0.758148 0.590296 0.472022 0.089 Uiso 1 1 calc R U . . .
O25 O 0.500000 0.5352(3) 0.3324(4) 0.143(3) Uani 1 2 d DS T P . .
H25A H 0.500000 0.5583(7) 0.320(2) 0.215 Uiso 1 2 d DS U P . .
H25B H 0.500000 0.5226(12) 0.2951(15) 0.215 Uiso 1 2 d DS U P . .
C9 C 0.6599(6) 0.59642(19) 0.6249(4) 0.103(2) Uani 1 1 d . . . . .
H9 H 0.616434 0.583802 0.653833 0.123 Uiso 1 1 calc R U . . .
C10 C 0.6758(5) 0.64649(19) 0.7192(4) 0.0942(19) Uani 1 1 d . . . . .
H10A H 0.618792 0.662487 0.713211 0.113 Uiso 1 1 calc R U . . .
H10B H 0.658126 0.625814 0.750008 0.113 Uiso 1 1 calc R U . . .
C4 C 0.7052(5) 0.62974(18) 0.6477(4) 0.0937(19) Uani 1 1 d . . . . .
C6 C 0.7976(5) 0.63174(17) 0.5393(3) 0.0808(16) Uani 1 1 d . . . . .
C14 C 0.8086(4) 0.73408(17) 0.2959(3) 0.0737(13) Uani 1 1 d . . . . .
C22 C 0.6233(4) 0.54892(17) 0.5359(3) 0.0777(15) Uani 1 1 d . . . . .
O26 O 1.000000 0.7582(2) 0.5319(5) 0.126(3) Uani 1 2 d DS T P . .
H26A H 1.000000 0.7612(12) 0.5767(12) 0.190 Uiso 1 2 d DS U P . .
H26B H 1.000000 0.7833(6) 0.526(2) 0.190 Uiso 1 2 d DS U P . .
O27 O 1.000000 0.6029(2) 0.3123(5) 0.141(3) Uani 1 2 d DS T P . .
H27A H 1.000000 0.5801(7) 0.326(2) 0.211 Uiso 1 2 d DS U P . .
H27B H 1.000000 0.6032(13) 0.2690(11) 0.211 Uiso 1 2 d DS U P . .
C13 C 0.8092(4) 0.77233(17) 0.2968(3) 0.0757(14) Uani 1 1 d . . . . .
H13 H 0.848442 0.785333 0.328192 0.091 Uiso 1 1 calc R U . . .
C12 C 0.750000 0.7925(2) 0.250000 0.078(2) Uani 1 2 d S T P . .
N11 N 0.750000 0.6679(2) 0.750000 0.096(2) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.6351(13) . ?
Cu1 O21 1.935(4) 11_755 ?
Cu1 O21 1.935(4) . ?
Cu1 O16 1.939(4) 11_755 ?
Cu1 O16 1.939(4) . ?
Cu1 O26 2.139(7) . ?
Cu2 O17 1.953(4) 11_755 ?
Cu2 O17 1.953(4) . ?
Cu2 O20 1.957(4) . ?
Cu2 O20 1.957(4) 11_755 ?
Cu2 O27 2.136(7) . ?
Cu3 Cu3 2.658(2) 9_666 ?
Cu3 O24 1.963(4) . ?
Cu3 O24 1.963(4) 11_655 ?
Cu3 O23 1.928(4) 9_666 ?
Cu3 O23 1.928(4) 3_566 ?
Cu3 O25 2.130(7) . ?
O17 C15 1.255(7) . ?
O21 C19 1.255(6) . ?
O16 C15 1.275(7) . ?
O20 C19 1.277(7) . ?
C19 C6 1.479(8) . ?
C15 C14 1.495(8) . ?
O24 C22 1.261(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.381(9) . ?
C5 C6 1.415(9) . ?
C8 C7 1.390(8) . ?
C8 C9 1.389(9) . ?
C8 C22 1.463(8) . ?
C18 H18 0.9300 . ?
C18 C14 1.385(7) 8_645 ?
C18 C14 1.385(7) . ?
O23 C22 1.262(8) . ?
C7 H7 0.9300 . ?
C7 C6 1.395(7) . ?
O25 H25A 0.85(2) . ?
O25 H25B 0.84(2) . ?
C9 H9 0.9300 . ?
C9 C4 1.397(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C4 1.551(10) . ?
C10 N11 1.399(8) . ?
C14 C13 1.344(8) . ?
O26 H26A 0.87(2) . ?
O26 H26B 0.89(2) . ?
O27 H27A 0.85(2) . ?
O27 H27B 0.83(2) . ?
C13 H13 0.9300 . ?
C13 C12 1.407(7) . ?
C12 N11 1.389(10) 13_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O21 Cu1 Cu2 84.30(12) 11_755 . ?
O21 Cu1 Cu2 84.30(12) . . ?
O21 Cu1 O21 90.4(3) . 11_755 ?
O21 Cu1 O16 90.0(2) . . ?
O21 Cu1 O16 168.13(17) 11_755 . ?
O21 Cu1 O16 90.0(2) 11_755 11_755 ?
O21 Cu1 O16 168.13(17) . 11_755 ?
O21 Cu1 O26 94.6(2) . . ?
O21 Cu1 O26 94.6(2) 11_755 . ?
O16 Cu1 Cu2 83.94(13) . . ?
O16 Cu1 Cu2 83.94(13) 11_755 . ?
O16 Cu1 O16 87.1(3) . 11_755 ?
O16 Cu1 O26 97.2(2) 11_755 . ?
O16 Cu1 O26 97.2(2) . . ?
O26 Cu1 Cu2 178.4(3) . . ?
O17 Cu2 Cu1 84.51(12) 11_755 . ?
O17 Cu2 Cu1 84.51(12) . . ?
O17 Cu2 O17 88.7(3) . 11_755 ?
O17 Cu2 O20 168.57(17) 11_755 . ?
O17 Cu2 O20 89.35(19) 11_755 11_755 ?
O17 Cu2 O20 168.58(17) . 11_755 ?
O17 Cu2 O20 89.35(19) . . ?
O17 Cu2 O27 96.1(2) . . ?
O17 Cu2 O27 96.1(2) 11_755 . ?
O20 Cu2 Cu1 84.10(13) 11_755 . ?
O20 Cu2 Cu1 84.10(13) . . ?
O20 Cu2 O20 90.3(3) . 11_755 ?
O20 Cu2 O27 95.3(2) . . ?
O20 Cu2 O27 95.3(2) 11_755 . ?
O27 Cu2 Cu1 179.1(3) . . ?
O24 Cu3 Cu3 83.60(13) . 9_666 ?
O24 Cu3 Cu3 83.60(13) 11_655 9_666 ?
O24 Cu3 O24 89.2(3) . 11_655 ?
O24 Cu3 O25 96.9(2) . . ?
O24 Cu3 O25 96.9(2) 11_655 . ?
O23 Cu3 Cu3 84.09(15) 9_666 9_666 ?
O23 Cu3 Cu3 84.09(15) 3_566 9_666 ?
O23 Cu3 O24 167.64(19) 3_566 11_655 ?
O23 Cu3 O24 90.7(2) 3_566 . ?
O23 Cu3 O24 167.64(19) 9_666 . ?
O23 Cu3 O24 90.7(2) 9_666 11_655 ?
O23 Cu3 O23 86.9(3) 9_666 3_566 ?
O23 Cu3 O25 95.4(3) 9_666 . ?
O23 Cu3 O25 95.4(3) 3_566 . ?
O25 Cu3 Cu3 179.2(3) . 9_666 ?
C15 O17 Cu2 122.7(3) . . ?
C19 O21 Cu1 124.2(4) . . ?
C15 O16 Cu1 123.6(4) . . ?
C19 O20 Cu2 122.7(4) . . ?
O21 C19 O20 124.6(5) . . ?
O21 C19 C6 118.6(5) . . ?
O20 C19 C6 116.8(5) . . ?
O17 C15 O16 124.9(5) . . ?
O17 C15 C14 118.3(5) . . ?
O16 C15 C14 116.7(5) . . ?
C22 O24 Cu3 122.6(4) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(6) . . ?
C6 C5 H5 119.0 . . ?
C7 C8 C22 121.6(5) . . ?
C9 C8 C7 120.3(5) . . ?
C9 C8 C22 118.0(5) . . ?
C14 C18 H18 120.3 . . ?
C14 C18 H18 120.3 8_645 . ?
C14 C18 C14 119.5(8) 8_645 . ?
C22 O23 Cu3 123.8(4) . 9_666 ?
C8 C7 H7 119.8 . . ?
C8 C7 C6 120.5(5) . . ?
C6 C7 H7 119.8 . . ?
Cu3 O25 H25A 127(3) . . ?
Cu3 O25 H25B 128(3) . . ?
H25A O25 H25B 105(5) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C4 120.6(6) . . ?
C4 C9 H9 119.7 . . ?
H10A C10 H10B 107.8 . . ?
C4 C10 H10A 109.0 . . ?
C4 C10 H10B 109.0 . . ?
N11 C10 H10A 109.0 . . ?
N11 C10 H10B 109.0 . . ?
N11 C10 C4 113.1(5) . . ?
C5 C4 C9 118.5(6) . . ?
C5 C4 C10 122.6(5) . . ?
C9 C4 C10 118.9(6) . . ?
C5 C6 C19 120.8(5) . . ?
C7 C6 C19 121.1(5) . . ?
C7 C6 C5 118.0(5) . . ?
C18 C14 C15 119.9(6) . . ?
C13 C14 C15 119.1(5) . . ?
C13 C14 C18 121.0(6) . . ?
O24 C22 C8 116.5(6) . . ?
O24 C22 O23 125.3(5) . . ?
O23 C22 C8 118.0(6) . . ?
Cu1 O26 H26A 136(3) . . ?
Cu1 O26 H26B 133(3) . . ?
H26A O26 H26B 91(4) . . ?
Cu2 O27 H27A 125(3) . . ?
Cu2 O27 H27B 126(3) . . ?
H27A O27 H27B 110(5) . . ?
C14 C13 H13 120.2 . . ?
C14 C13 C12 119.6(5) . . ?
C12 C13 H13 120.2 . . ?
C13 C12 C13 119.3(7) 8_645 . ?
N11 C12 C13 120.3(4) 13_666 . ?
N11 C12 C13 120.3(4) 13_666 8_645 ?
C10 N11 C10 114.8(8) . 8_646 ?
C12 N11 C10 122.6(4) 13_666 . ?
C12 N11 C10 122.6(4) 13_666 8_646 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O21 C19 O20 -4.6(9) . . . . ?
Cu1 O21 C19 C6 176.6(4) . . . . ?
Cu1 O16 C15 O17 5.6(8) . . . . ?
Cu1 O16 C15 C14 -172.4(4) . . . . ?
Cu2 O17 C15 O16 -6.6(8) . . . . ?
Cu2 O17 C15 C14 171.4(4) . . . . ?
Cu2 O20 C19 O21 4.5(9) . . . . ?
Cu2 O20 C19 C6 -176.7(4) . . . . ?
Cu3 O24 C22 C8 -164.4(4) . . . . ?
Cu3 O24 C22 O23 10.8(9) . . . . ?
Cu3 O23 C22 O24 -9.2(9) 9_666 . . . ?
Cu3 O23 C22 C8 166.0(5) 9_666 . . . ?
O17 C15 C14 C18 23.5(7) . . . . ?
O17 C15 C14 C13 -154.8(6) . . . . ?
O21 C19 C6 C5 -11.1(10) . . . . ?
O21 C19 C6 C7 165.6(6) . . . . ?
O16 C15 C14 C18 -158.4(5) . . . . ?
O16 C15 C14 C13 23.3(8) . . . . ?
O20 C19 C6 C5 170.0(6) . . . . ?
O20 C19 C6 C7 -13.2(9) . . . . ?
C15 C14 C13 C12 177.7(5) . . . . ?
C8 C7 C6 C19 179.0(6) . . . . ?
C8 C7 C6 C5 -4.2(10) . . . . ?
C8 C9 C4 C5 -3.5(12) . . . . ?
C8 C9 C4 C10 175.6(7) . . . . ?
C18 C14 C13 C12 -0.6(8) . . . . ?
C7 C8 C9 C4 2.3(12) . . . . ?
C7 C8 C22 O24 -33.7(10) . . . . ?
C7 C8 C22 O23 150.7(6) . . . . ?
C9 C8 C7 C6 1.7(10) . . . . ?
C9 C8 C22 O24 143.2(7) . . . . ?
C9 C8 C22 O23 -32.4(10) . . . . ?
C4 C5 C6 C19 179.8(7) . . . . ?
C4 C5 C6 C7 2.9(11) . . . . ?
C4 C10 N11 C10 -77.5(5) . . . 8_646 ?
C4 C10 N11 C12 102.5(5) . . . 13_666 ?
C6 C5 C4 C9 0.9(12) . . . . ?
C6 C5 C4 C10 -178.2(8) . . . . ?
C14 C18 C14 C15 -177.9(6) 8_645 . . . ?
C14 C18 C14 C13 0.3(4) 8_645 . . . ?
C14 C13 C12 C13 0.3(4) . . . 8_645 ?
C14 C13 C12 N11 -179.7(4) . . . 13_666 ?
C22 C8 C7 C6 178.5(6) . . . . ?
C22 C8 C9 C4 -174.7(7) . . . . ?
N11 C10 C4 C5 -27.6(10) . . . . ?
N11 C10 C4 C9 153.3(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 877 electrons were 
found in a volume of 4957Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4[CH3CN], 2[H2O] per Asymmetric Unit 
which account for 864 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.378 -0.479 -0.949 4957.2 876.6 '32 CH3CN,16 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.508
_oxdiff_exptl_absorpt_empirical_full_min 0.691
# start Validation Reply Form
_vrf_PLAT420_GXNU-1              
;
PROBLEM: D-H Bond Without Acceptor  O25      --H25A     .     Please Check.
RESPONSE: There are water molecules that are missing in the void and other areas.
;
# end Validation Reply Form

